GENERAL INFO

Title: 000229359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1254.38568809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9188 -6.0069 0.9456 6.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8729 -124.5916 -113.2041 -6.9321 6.9683 6.8505

JOB |

Energies

Energy Value Units
SCF Done: -1254.38568112 Eh
Zero-point correction 0.213911 Eh
Thermal correction to Energy 0.231587 Eh
Thermal correction to Enthalpy 0.232531 Eh
Thermal correction to Gibbs Free Energy 0.165540 Eh
Sum of electronic and zero-point Energies -1254.171770 Eh
Sum of electronic and thermal Energies -1254.154094 Eh
Sum of electronic and thermal Enthalpies -1254.153150 Eh
Sum of electronic and thermal Free Energies -1254.220141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9210 5.9864 -1.0638 6.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8873 -122.5072 -113.3324 6.3753 -6.9429 6.7654

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